# Fileset

[phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/7d8969ac-760e-4b03-9d24-100456846b1d/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[First-principles lattice thermal conductivity calculation for PbBr2 / Pnma (62) / materials id 28077](https://mdr.nims.go.jp/datasets/50ba7049-2de1-4fad-b5d0-6a3437306439)

## Fulltext

phonopy:  version: "2.44.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"primitive_matrix:- [  1.000000000000000,  0.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  1.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.922751880000002,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.673753730000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.555820210000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.515073574492152,  0.250000000000000,  0.339197154086729 ]    mass: 79.904000  - symbol: Br # 2    coordinates: [  0.484926425507848,  0.750000000000000,  0.660802845913271 ]    mass: 79.904000  - symbol: Br # 3    coordinates: [  0.015073574492152,  0.250000000000000,  0.160802845913271 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.984926425507848,  0.750000000000000,  0.839197154086729 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.358802729421797,  0.750000000000000,  0.082126132146714 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.641197270578203,  0.250000000000000,  0.917873867853286 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.858802729421797,  0.750000000000000,  0.417873867853286 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.141197270578203,  0.250000000000000,  0.582126132146714 ]    mass: 79.904000  - symbol: Pb # 9    coordinates: [  0.734191216912762,  0.250000000000000,  0.589820994400912 ]    mass: 207.200000  - symbol: Pb # 10    coordinates: [  0.265808783087238,  0.750000000000000,  0.410179005599089 ]    mass: 207.200000  - symbol: Pb # 11    coordinates: [  0.234191216912762,  0.250000000000000,  0.910179005599088 ]    mass: 207.200000  - symbol: Pb # 12    coordinates: [  0.765808783087238,  0.750000000000000,  0.089820994400911 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.126218770339681,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.213960781369625,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.104648264410994 ] # c*unit_cell:  lattice:  - [     7.922751880000002,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.673753730000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.555820210000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.515073574492152,  0.250000000000000,  0.339197154086729 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.484926425507848,  0.750000000000000,  0.660802845913271 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.015073574492152,  0.250000000000000,  0.160802845913271 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.984926425507848,  0.750000000000000,  0.839197154086729 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.358802729421797,  0.750000000000000,  0.082126132146714 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.641197270578203,  0.250000000000000,  0.917873867853286 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.858802729421797,  0.750000000000000,  0.417873867853286 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.141197270578203,  0.250000000000000,  0.582126132146714 ]    mass: 79.904000    reduced_to: 8  - symbol: Pb # 9    coordinates: [  0.734191216912762,  0.250000000000000,  0.589820994400912 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.265808783087238,  0.750000000000000,  0.410179005599089 ]    mass: 207.200000    reduced_to: 10  - symbol: Pb # 11    coordinates: [  0.234191216912762,  0.250000000000000,  0.910179005599088 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 12    coordinates: [  0.765808783087238,  0.750000000000000,  0.089820994400911 ]    mass: 207.200000    reduced_to: 12supercell:  lattice:  - [    15.845503760000003,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.021261189999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.111640420000001 ] # c  points:  - symbol: Br # 1    coordinates: [  0.257536787246076,  0.083333333333333,  0.169598577043365 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.757536787246076,  0.083333333333333,  0.169598577043365 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 3    coordinates: [  0.257536787246076,  0.416666666666667,  0.169598577043365 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 4    coordinates: [  0.757536787246076,  0.416666666666667,  0.169598577043365 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 5    coordinates: [  0.257536787246076,  0.750000000000000,  0.169598577043365 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 6    coordinates: [  0.757536787246076,  0.750000000000000,  0.169598577043365 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 7    coordinates: [  0.257536787246076,  0.083333333333333,  0.669598577043365 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 8    coordinates: [  0.757536787246076,  0.083333333333333,  0.669598577043365 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 9    coordinates: [  0.257536787246076,  0.416666666666667,  0.669598577043365 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 10    coordinates: [  0.757536787246076,  0.416666666666667,  0.669598577043365 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 11    coordinates: [  0.257536787246076,  0.750000000000000,  0.669598577043365 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 12    coordinates: [  0.757536787246076,  0.750000000000000,  0.669598577043365 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 13    coordinates: [  0.242463212753924,  0.250000000000000,  0.330401422956635 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.742463212753924,  0.250000000000000,  0.330401422956635 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 15    coordinates: [  0.242463212753924,  0.583333333333333,  0.330401422956635 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 16    coordinates: [  0.742463212753924,  0.583333333333333,  0.330401422956635 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 17    coordinates: [  0.242463212753924,  0.916666666666667,  0.330401422956635 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 18    coordinates: [  0.742463212753924,  0.916666666666667,  0.330401422956635 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 19    coordinates: [  0.242463212753924,  0.250000000000000,  0.830401422956635 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 20    coordinates: [  0.742463212753924,  0.250000000000000,  0.830401422956635 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 21    coordinates: [  0.242463212753924,  0.583333333333333,  0.830401422956635 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 22    coordinates: [  0.742463212753924,  0.583333333333333,  0.830401422956635 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 23    coordinates: [  0.242463212753924,  0.916666666666667,  0.830401422956635 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 24    coordinates: [  0.742463212753924,  0.916666666666667,  0.830401422956635 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 25    coordinates: [  0.007536787246076,  0.083333333333333,  0.080401422956635 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.507536787246076,  0.083333333333333,  0.080401422956635 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 27    coordinates: [  0.007536787246076,  0.416666666666667,  0.080401422956635 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 28    coordinates: [  0.507536787246076,  0.416666666666667,  0.080401422956635 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 29    coordinates: [  0.007536787246076,  0.750000000000000,  0.080401422956635 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 30    coordinates: [  0.507536787246076,  0.750000000000000,  0.080401422956635 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 31    coordinates: [  0.007536787246076,  0.083333333333333,  0.580401422956635 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 32    coordinates: [  0.507536787246076,  0.083333333333333,  0.580401422956635 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 33    coordinates: [  0.007536787246076,  0.416666666666667,  0.580401422956635 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 34    coordinates: [  0.507536787246076,  0.416666666666667,  0.580401422956635 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 35    coordinates: [  0.007536787246076,  0.750000000000000,  0.580401422956635 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 36    coordinates: [  0.507536787246076,  0.750000000000000,  0.580401422956635 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 37    coordinates: [  0.492463212753924,  0.250000000000000,  0.419598577043365 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.992463212753924,  0.250000000000000,  0.419598577043365 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.492463212753924,  0.583333333333333,  0.419598577043365 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 40    coordinates: [  0.992463212753924,  0.583333333333333,  0.419598577043365 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 41    coordinates: [  0.492463212753924,  0.916666666666667,  0.419598577043365 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 42    coordinates: [  0.992463212753924,  0.916666666666667,  0.419598577043365 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 43    coordinates: [  0.492463212753924,  0.250000000000000,  0.919598577043365 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 44    coordinates: [  0.992463212753924,  0.250000000000000,  0.919598577043365 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 45    coordinates: [  0.492463212753924,  0.583333333333333,  0.919598577043365 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 46    coordinates: [  0.992463212753924,  0.583333333333333,  0.919598577043365 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 47    coordinates: [  0.492463212753924,  0.916666666666667,  0.919598577043365 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 48    coordinates: [  0.992463212753924,  0.916666666666667,  0.919598577043365 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 49    coordinates: [  0.179401364710898,  0.250000000000000,  0.041063066073357 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.679401364710899,  0.250000000000000,  0.041063066073357 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.179401364710898,  0.583333333333333,  0.041063066073357 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.679401364710899,  0.583333333333333,  0.041063066073357 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.179401364710898,  0.916666666666667,  0.041063066073357 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.679401364710899,  0.916666666666667,  0.041063066073357 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.179401364710898,  0.250000000000000,  0.541063066073357 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 56    coordinates: [  0.679401364710899,  0.250000000000000,  0.541063066073357 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 57    coordinates: [  0.179401364710898,  0.583333333333333,  0.541063066073357 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 58    coordinates: [  0.679401364710899,  0.583333333333333,  0.541063066073357 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 59    coordinates: [  0.179401364710898,  0.916666666666667,  0.541063066073357 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 60    coordinates: [  0.679401364710899,  0.916666666666667,  0.541063066073357 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 61    coordinates: [  0.320598635289101,  0.083333333333333,  0.458936933926643 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.820598635289101,  0.083333333333333,  0.458936933926643 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 63    coordinates: [  0.320598635289101,  0.416666666666667,  0.458936933926643 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 64    coordinates: [  0.820598635289101,  0.416666666666667,  0.458936933926643 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 65    coordinates: [  0.320598635289101,  0.750000000000000,  0.458936933926643 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 66    coordinates: [  0.820598635289101,  0.750000000000000,  0.458936933926643 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 67    coordinates: [  0.320598635289101,  0.083333333333333,  0.958936933926643 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 68    coordinates: [  0.820598635289101,  0.083333333333333,  0.958936933926643 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 69    coordinates: [  0.320598635289101,  0.416666666666667,  0.958936933926643 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 70    coordinates: [  0.820598635289101,  0.416666666666667,  0.958936933926643 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 71    coordinates: [  0.320598635289101,  0.750000000000000,  0.958936933926643 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 72    coordinates: [  0.820598635289101,  0.750000000000000,  0.958936933926643 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 73    coordinates: [  0.429401364710899,  0.250000000000000,  0.208936933926643 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 74    coordinates: [  0.929401364710899,  0.250000000000000,  0.208936933926643 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 75    coordinates: [  0.429401364710899,  0.583333333333333,  0.208936933926643 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 76    coordinates: [  0.929401364710899,  0.583333333333333,  0.208936933926643 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 77    coordinates: [  0.429401364710899,  0.916666666666667,  0.208936933926643 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 78    coordinates: [  0.929401364710899,  0.916666666666667,  0.208936933926643 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 79    coordinates: [  0.429401364710899,  0.250000000000000,  0.708936933926643 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 80    coordinates: [  0.929401364710899,  0.250000000000000,  0.708936933926643 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 81    coordinates: [  0.429401364710899,  0.583333333333333,  0.708936933926643 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 82    coordinates: [  0.929401364710899,  0.583333333333333,  0.708936933926643 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 83    coordinates: [  0.429401364710899,  0.916666666666667,  0.708936933926643 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 84    coordinates: [  0.929401364710899,  0.916666666666667,  0.708936933926643 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 85    coordinates: [  0.070598635289101,  0.083333333333333,  0.291063066073357 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 86    coordinates: [  0.570598635289101,  0.083333333333333,  0.291063066073357 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 87    coordinates: [  0.070598635289101,  0.416666666666667,  0.291063066073357 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 88    coordinates: [  0.570598635289101,  0.416666666666667,  0.291063066073357 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 89    coordinates: [  0.070598635289101,  0.750000000000000,  0.291063066073357 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 90    coordinates: [  0.570598635289101,  0.750000000000000,  0.291063066073357 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 91    coordinates: [  0.070598635289101,  0.083333333333333,  0.791063066073357 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 92    coordinates: [  0.570598635289101,  0.083333333333333,  0.791063066073357 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 93    coordinates: [  0.070598635289101,  0.416666666666667,  0.791063066073357 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 94    coordinates: [  0.570598635289101,  0.416666666666667,  0.791063066073357 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 95    coordinates: [  0.070598635289101,  0.750000000000000,  0.791063066073357 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 96    coordinates: [  0.570598635289101,  0.750000000000000,  0.791063066073357 ]    mass: 79.904000    reduced_to: 85  - symbol: Pb # 97    coordinates: [  0.367095608456381,  0.083333333333333,  0.294910497200456 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 98    coordinates: [  0.867095608456381,  0.083333333333333,  0.294910497200456 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 99    coordinates: [  0.367095608456381,  0.416666666666667,  0.294910497200456 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 100    coordinates: [  0.867095608456381,  0.416666666666667,  0.294910497200456 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 101    coordinates: [  0.367095608456381,  0.750000000000000,  0.294910497200456 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 102    coordinates: [  0.867095608456381,  0.750000000000000,  0.294910497200456 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 103    coordinates: [  0.367095608456381,  0.083333333333333,  0.794910497200456 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 104    coordinates: [  0.867095608456381,  0.083333333333333,  0.794910497200456 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 105    coordinates: [  0.367095608456381,  0.416666666666667,  0.794910497200456 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 106    coordinates: [  0.867095608456381,  0.416666666666667,  0.794910497200456 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 107    coordinates: [  0.367095608456381,  0.750000000000000,  0.794910497200456 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 108    coordinates: [  0.867095608456381,  0.750000000000000,  0.794910497200456 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 109    coordinates: [  0.132904391543619,  0.250000000000000,  0.205089502799544 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 110    coordinates: [  0.632904391543619,  0.250000000000000,  0.205089502799544 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 111    coordinates: [  0.132904391543619,  0.583333333333333,  0.205089502799544 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 112    coordinates: [  0.632904391543619,  0.583333333333333,  0.205089502799544 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 113    coordinates: [  0.132904391543619,  0.916666666666667,  0.205089502799544 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 114    coordinates: [  0.632904391543619,  0.916666666666667,  0.205089502799544 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 115    coordinates: [  0.132904391543619,  0.250000000000000,  0.705089502799545 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 116    coordinates: [  0.632904391543619,  0.250000000000000,  0.705089502799545 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 117    coordinates: [  0.132904391543619,  0.583333333333333,  0.705089502799545 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 118    coordinates: [  0.632904391543619,  0.583333333333333,  0.705089502799545 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 119    coordinates: [  0.132904391543619,  0.916666666666667,  0.705089502799545 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 120    coordinates: [  0.632904391543619,  0.916666666666667,  0.705089502799545 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 121    coordinates: [  0.117095608456381,  0.083333333333333,  0.455089502799544 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 122    coordinates: [  0.617095608456381,  0.083333333333333,  0.455089502799544 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 123    coordinates: [  0.117095608456381,  0.416666666666667,  0.455089502799544 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 124    coordinates: [  0.617095608456381,  0.416666666666667,  0.455089502799544 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 125    coordinates: [  0.117095608456381,  0.750000000000000,  0.455089502799544 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 126    coordinates: [  0.617095608456381,  0.750000000000000,  0.455089502799544 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 127    coordinates: [  0.117095608456381,  0.083333333333333,  0.955089502799544 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 128    coordinates: [  0.617095608456381,  0.083333333333333,  0.955089502799544 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 129    coordinates: [  0.117095608456381,  0.416666666666667,  0.955089502799544 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 130    coordinates: [  0.617095608456381,  0.416666666666667,  0.955089502799544 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 131    coordinates: [  0.117095608456381,  0.750000000000000,  0.955089502799544 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 132    coordinates: [  0.617095608456381,  0.750000000000000,  0.955089502799544 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 133    coordinates: [  0.382904391543619,  0.250000000000000,  0.044910497200456 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 134    coordinates: [  0.882904391543619,  0.250000000000000,  0.044910497200456 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 135    coordinates: [  0.382904391543619,  0.583333333333333,  0.044910497200456 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 136    coordinates: [  0.882904391543619,  0.583333333333333,  0.044910497200456 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 137    coordinates: [  0.382904391543619,  0.916666666666667,  0.044910497200456 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 138    coordinates: [  0.882904391543619,  0.916666666666667,  0.044910497200456 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 139    coordinates: [  0.382904391543619,  0.250000000000000,  0.544910497200455 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 140    coordinates: [  0.882904391543619,  0.250000000000000,  0.544910497200455 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 141    coordinates: [  0.382904391543619,  0.583333333333333,  0.544910497200455 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 142    coordinates: [  0.882904391543619,  0.583333333333333,  0.544910497200455 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 143    coordinates: [  0.382904391543619,  0.916666666666667,  0.544910497200455 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 144    coordinates: [  0.882904391543619,  0.916666666666667,  0.544910497200455 ]    mass: 207.200000    reduced_to: 133nac:  born_effective_charge:  - # 1 (Br)    - [ -1.956244470000000,  0.000000000000000, -0.302131220000000 ]    - [  0.000000000000000, -1.962666420000000,  0.000000000000000 ]    - [ -0.089714330000000,  0.000000000000000, -1.545301950000000 ]  - # 2 (Br)    - [ -1.956244470000000,  0.000000000000000, -0.302131220000000 ]    - [  0.000000000000000, -1.962666420000000,  0.000000000000000 ]    - [ -0.089714330000000,  0.000000000000000, -1.545301950000000 ]  - # 3 (Br)    - [ -1.956244470000000,  0.000000000000000,  0.302131220000000 ]    - [  0.000000000000000, -1.962666420000000,  0.000000000000000 ]    - [  0.089714330000000,  0.000000000000000, -1.545301950000000 ]  - # 4 (Br)    - [ -1.956244470000000,  0.000000000000000,  0.302131220000000 ]    - [  0.000000000000000, -1.962666420000000,  0.000000000000000 ]    - [  0.089714330000000,  0.000000000000000, -1.545301950000000 ]  - # 5 (Br)    - [ -1.791162240000000,  0.000000000000000, -0.414360280000000 ]    - [  0.000000000000000, -2.029735120000000,  0.000000000000000 ]    - [ -0.111922730000000,  0.000000000000000, -1.876486210000000 ]  - # 6 (Br)    - [ -1.791162240000000,  0.000000000000000, -0.414360280000000 ]    - [  0.000000000000000, -2.029735120000000,  0.000000000000000 ]    - [ -0.111922730000000,  0.000000000000000, -1.876486210000000 ]  - # 7 (Br)    - [ -1.791162240000000,  0.000000000000000,  0.414360280000000 ]    - [  0.000000000000000, -2.029735120000000,  0.000000000000000 ]    - [  0.111922730000000,  0.000000000000000, -1.876486210000000 ]  - # 8 (Br)    - [ -1.791162240000000,  0.000000000000000,  0.414360280000000 ]    - [  0.000000000000000, -2.029735120000000,  0.000000000000000 ]    - [  0.111922730000000,  0.000000000000000, -1.876486210000000 ]  - # 9 (Pb)    - [  3.747406710000000,  0.000000000000000, -0.005343770000000 ]    - [  0.000000000000000,  3.992401540000000,  0.000000000000000 ]    - [ -0.083224050000000,  0.000000000000000,  3.421788159999999 ]  - # 10 (Pb)    - [  3.747406710000000,  0.000000000000000, -0.005343770000000 ]    - [  0.000000000000000,  3.992401540000000,  0.000000000000000 ]    - [ -0.083224050000000,  0.000000000000000,  3.421788159999999 ]  - # 11 (Pb)    - [  3.747406710000000,  0.000000000000000,  0.005343770000000 ]    - [  0.000000000000000,  3.992401540000000,  0.000000000000000 ]    - [  0.083224050000000,  0.000000000000000,  3.421788159999999 ]  - # 12 (Pb)    - [  3.747406710000000,  0.000000000000000,  0.005343770000000 ]    - [  0.000000000000000,  3.992401540000000,  0.000000000000000 ]    - [  0.083224050000000,  0.000000000000000,  3.421788159999999 ]  dielectric_constant:    - [  6.389047950000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  6.632056710000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  6.091783950000000 ]  unit_conversion_factor: 14.399652dataset:  displacements:  - # 1    - [   -0.0002814261889755,   -0.0097934726906795,   -0.0020021718100789 ]    - [   -0.0098850716629399,    0.0013981853564661,    0.0005748355656235 ]    - [   -0.0076910622389181,   -0.0004658356760318,   -0.0063742104420880 ]    - [    0.0092197779922291,    0.0038197656357131,   -0.0006364623022874 ]    - [   -0.0015847437649294,    0.0015671452698670,    0.0097484687465597 ]    - [    0.0089183438204179,   -0.0032597631633658,    0.0031364131774332 ]    - [    0.0052006630680980,   -0.0015686034892023,   -0.0083959863474034 ]    - [   -0.0010094126623646,    0.0068579185746918,    0.0072076375394407 ]    - [   -0.0031770935086073,   -0.0019287744389092,    0.0092836364643051 ]    - [   -0.0032434834675075,    0.0077684190041476,    0.0053973587218198 ]    - [   -0.0068311556570326,    0.0043566226712120,   -0.0058613267516896 ]    - [   -0.0098973910311981,    0.0011218659770975,    0.0008849110152947 ]    - [   -0.0093374101579462,    0.0033342393209085,   -0.0013021596266164 ]    - [   -0.0030394347438644,   -0.0094673448601396,   -0.0010635872023384 ]    - [    0.0034809476780479,    0.0012472268706711,    0.0092912554800613 ]    - [   -0.0022300770952622,    0.0006735609310926,   -0.0097248687302859 ]    - [   -0.0069273033398160,    0.0056331207726877,   -0.0045033785981736 ]    - [    0.0061923967193932,    0.0013913386040121,    0.0077277680968462 ]    - [   -0.0057031652590006,   -0.0008068879715277,    0.0081745237066102 ]    - [    0.0032403254057274,   -0.0089629571927300,   -0.0030274889968894 ]    - [    0.0055160844687852,    0.0061843818694229,   -0.0055969842796260 ]    - [   -0.0086900339730072,    0.0032914370325989,    0.0036945570517205 ]    - [    0.0005004255314858,   -0.0078410733371615,   -0.0061860442294485 ]    - [    0.0093987736053523,   -0.0004426635609769,   -0.0033863112212430 ]    - [    0.0016309186380456,    0.0014810832964421,    0.0097543065701810 ]    - [    0.0029833020759379,    0.0061383143647405,   -0.0073089674703972 ]    - [   -0.0078996580933727,   -0.0040499687246831,   -0.0046036024303690 ]    - [   -0.0039511067574402,   -0.0080851538871296,   -0.0043610826652041 ]    - [   -0.0038932956675957,   -0.0091929419166085,   -0.0005762532104401 ]    - [    0.0086417786572524,    0.0006011703036535,    0.0049958238464804 ]    - [   -0.0093027707993098,    0.0007723817898092,    0.0035863465847964 ]    - [   -0.0065357120277588,   -0.0039608610712459,    0.0064494998150630 ]    - [   -0.0049466735756521,   -0.0086807096370840,   -0.0004191667121598 ]    - [    0.0097644518691720,    0.0007975071025082,    0.0020048596250293 ]    - [    0.0025882711282919,   -0.0043160526455516,    0.0086413275674099 ]    - [    0.0080231652212836,    0.0056469345262705,    0.0019341536360898 ]    - [   -0.0017134571631401,    0.0055254148859000,   -0.0081568287274380 ]    - [    0.0019570763113384,    0.0094727538296105,   -0.0025370824178961 ]    - [   -0.0021797650951758,   -0.0089397431009643,    0.0039153055332394 ]    - [    0.0075286328032804,   -0.0016409384749123,   -0.0063739319917083 ]    - [    0.0019089051965866,   -0.0098084170392083,   -0.0003886336776614 ]    - [   -0.0007749057269624,   -0.0021422074100592,   -0.0097370667311367 ]    - [    0.0087172073696081,   -0.0048673365043347,    0.0005650938230256 ]    - [    0.0025280444792596,    0.0093908533290638,   -0.0023282750831671 ]    - [    0.0032145764702717,    0.0081592593184639,    0.0048055161523853 ]    - [    0.0068711277783956,   -0.0040330215184968,    0.0060433716156052 ]    - [   -0.0092217025126091,    0.0003878758326780,   -0.0038483444631897 ]    - [    0.0017961980287163,    0.0083814043480725,    0.0051503139511827 ]    - [    0.0076791114063391,    0.0018763025057277,   -0.0061246009597388 ]    - [   -0.0023143137706116,    0.0031873240434306,   -0.0091915677233716 ]    - [    0.0041056109907680,   -0.0091152549188201,    0.0002368251621158 ]    - [    0.0056601086682270,    0.0074237306656251,    0.0035848839406763 ]    - [    0.0025876380817830,    0.0031635354051376,   -0.0091266737039377 ]    - [   -0.0036370508017397,   -0.0010790745456883,   -0.0092524299289652 ]    - [    0.0036258334175982,    0.0082496338298645,   -0.0043355361491958 ]    - [    0.0052005923102488,   -0.0055432317033942,   -0.0064981860472802 ]    - [    0.0006945518086258,    0.0051624964610524,   -0.0085361717458564 ]    - [    0.0008330686357214,    0.0070321480248351,   -0.0070607995868021 ]    - [   -0.0029964391981026,    0.0095401820226417,   -0.0000792408161068 ]    - [    0.0050566803817006,    0.0062101252652195,    0.0059886833033320 ]    - [   -0.0044759251300504,   -0.0003842090880227,   -0.0089341187370028 ]    - [   -0.0077279691497310,   -0.0021712548793785,   -0.0059635681491521 ]    - [   -0.0095796775241277,    0.0024392763034980,    0.0015098707391416 ]    - [    0.0029315760480522,    0.0094253758997114,    0.0016025451705413 ]    - [    0.0020518944150243,   -0.0084527970527196,    0.0049335536173357 ]    - [   -0.0080963928785023,    0.0052558680855761,   -0.0026123309560543 ]    - [   -0.0098508607297655,   -0.0016280043536284,    0.0005569063721413 ]    - [   -0.0026584218186763,    0.0064204685542272,   -0.0071909927672169 ]    - [   -0.0049168239967817,   -0.0078406661215030,    0.0037879805379367 ]    - [    0.0048976031914185,    0.0055448082726073,    0.0067281932344005 ]    - [    0.0022978656888178,    0.0093372770377489,    0.0027450083417871 ]    - [   -0.0042337603161998,    0.0023703836092137,    0.0087439439116535 ]    - [   -0.0066250916337451,    0.0005280848650899,   -0.0074718998400503 ]    - [   -0.0016431822578287,   -0.0054199741772801,   -0.0082415915929615 ]    - [   -0.0050239959538806,    0.0079816454918051,    0.0033245751455696 ]    - [    0.0004673247394663,   -0.0090294452876382,   -0.0042720867717581 ]    - [    0.0023476392243517,   -0.0048027401900276,   -0.0084511701402456 ]    - [    0.0025181938424082,   -0.0089787422988827,    0.0036112167620224 ]    - [    0.0059347492671815,    0.0058761487440351,   -0.0054999660975012 ]    - [   -0.0042604348814746,   -0.0087751984504025,   -0.0022010422024050 ]    - [    0.0008943438650272,   -0.0062068045047888,    0.0077894625546582 ]    - [   -0.0002453630750164,   -0.0081492693652453,    0.0057904408963475 ]    - [    0.0045933829221645,   -0.0045195738013180,    0.0076468481078682 ]    - [   -0.0027760174171547,    0.0035186477220943,    0.0089393984980788 ]    - [   -0.0070312804616580,   -0.0034075832876288,   -0.0062409511460497 ]    - [   -0.0056697822955626,    0.0008128236287441,    0.0081971267203503 ]    - [   -0.0040142090846556,    0.0073732137975780,   -0.0054334007508994 ]    - [   -0.0054104482284739,    0.0082853939703211,   -0.0014419766723391 ]    - [   -0.0047849595802863,   -0.0025766066725344,   -0.0083943588123262 ]    - [   -0.0036901231090492,   -0.0019291789928117,   -0.0090918237913939 ]    - [   -0.0069610428313391,    0.0005479703708780,   -0.0071584643026911 ]    - [   -0.0027455007019075,    0.0061934653926145,   -0.0073554885851527 ]    - [    0.0068446991095525,    0.0069621024534482,    0.0021631512955366 ]    - [    0.0020336443971759,    0.0082530148367271,    0.0052680201756066 ]    - [   -0.0077399221093050,    0.0048805673828924,   -0.0040340634307034 ]    - [   -0.0050077675617348,   -0.0086356684090117,    0.0005894872154976 ]    - [   -0.0055887163491192,   -0.0080124532272962,    0.0021370172787038 ]    - [   -0.0017761705199917,   -0.0019664904692020,   -0.0096425169700888 ]    - [    0.0061399248854498,   -0.0013001583988259,    0.0077853009279666 ]    - [    0.0093238164577255,   -0.0034930690845796,    0.0009300080822236 ]    - [    0.0031527589905169,   -0.0093948663741550,   -0.0013403717989747 ]    - [   -0.0096467430621807,    0.0010841372310800,   -0.0024010403487768 ]    - [    0.0073322931159538,   -0.0049647587037701,   -0.0046463586468412 ]    - [    0.0073140206543978,    0.0033070948115876,   -0.0059639102754999 ]    - [    0.0098827613146840,   -0.0014302316252895,   -0.0005342904594009 ]    - [    0.0048986469651798,    0.0063135668521157,   -0.0060118326252816 ]    - [    0.0001120187843115,    0.0016970501023530,    0.0098543123931640 ]    - [   -0.0051993439660636,   -0.0065400600754690,   -0.0054949464539534 ]    - [   -0.0078411176860152,   -0.0040001884805213,   -0.0047450358854665 ]    - [    0.0028656691129097,    0.0080062510407071,   -0.0052619278604416 ]    - [    0.0073712428823376,   -0.0049416044460280,   -0.0046092650030762 ]    - [   -0.0044979872001816,    0.0032880380468066,   -0.0083040301631048 ]    - [   -0.0046004871279934,    0.0055339041749028,   -0.0069434445895507 ]    - [   -0.0061333378832917,   -0.0071536115893154,   -0.0033478362622133 ]    - [   -0.0064133625057144,    0.0029640260371739,    0.0070769577518346 ]    - [   -0.0032966175925699,   -0.0047256162418122,    0.0081731795271779 ]    - 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[   -0.0067076566224822,    0.0030661649475823,   -0.0067532196135686 ]    - [   -0.0052913449622250,    0.0033950151249474,   -0.0077766021366735 ]    - [    0.0013134143600070,   -0.0066638745221841,   -0.0073394631323765 ]    - [    0.0078674235080566,    0.0036428872854707,   -0.0049832739810525 ]    - [    0.0072251313424350,    0.0006008762145482,    0.0068874106062695 ]    - [    0.0060218211034180,    0.0032854830477910,   -0.0072762127333598 ]    - [    0.0022973355115767,    0.0055982352554135,    0.0079612820306967 ]    - [    0.0030227587497098,    0.0037654635459692,   -0.0087569523137351 ]    - [   -0.0098351393706783,   -0.0013688826980379,   -0.0011816064143134 ]    - [    0.0003124351129437,   -0.0096628081777758,    0.0025558799697384 ]    - [    0.0042416691540171,    0.0015070532123518,   -0.0089295595301784 ]    - [   -0.0019131104370799,    0.0093495915322365,   -0.0029874983909398 ]    - [    0.0031883800047788,   -0.0053157255296584,    0.0078471201748453 ]    - 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[   -0.0072897466515536,    0.0053305824895482,    0.0042947041898465 ]  - # 53    - [    0.0054277887446665,    0.0033962799048474,    0.0076814316472387 ]    - [   -0.0020283962205935,   -0.0046028370391919,    0.0086428872469173 ]    - [    0.0062255043014577,    0.0066441612222362,    0.0041349991348809 ]    - [   -0.0076600060516234,   -0.0064213706991549,    0.0003005089568170 ]    - [   -0.0033744790729186,    0.0032365986501964,   -0.0088395316710774 ]    - [   -0.0096161267632692,   -0.0002619171022371,    0.0027315756449884 ]    - [    0.0016920488126693,   -0.0011591225484720,    0.0097874105734442 ]    - [   -0.0050218296248811,   -0.0013505852632882,   -0.0085414955754397 ]    - [    0.0040654516315727,    0.0038416530803500,   -0.0082893790262950 ]    - [    0.0097898414880829,   -0.0007567697368957,    0.0018937537336017 ]    - [   -0.0082241509183068,   -0.0024124343189819,   -0.0051520386576103 ]    - [   -0.0010169361327490,    0.0090234454124903,    0.0041884691463252 ]    - 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[    0.0181938074537991,    0.0086172898058811,    0.0012372816008104 ]  - # 8    - [   -0.0408763222817145,    0.0064621271090230,   -0.0051796624021263 ]    - [    0.0134322748642328,    0.0216339539579608,   -0.0068892840245111 ]    - [   -0.0234056859123979,   -0.0170648816569529,   -0.0288761968152678 ]    - [    0.0038220402782698,   -0.0074168976487045,    0.0116557019157063 ]    - [   -0.0209790062092420,   -0.0072105862583037,    0.0189821019955436 ]    - [   -0.0064574868627831,   -0.0185092684562829,   -0.0128716037235934 ]    - [   -0.0328166554766454,    0.0165650421495298,   -0.0248807576681103 ]    - [    0.0199800820145296,   -0.0179409538264715,    0.0243969419101185 ]    - [   -0.0057930599738217,   -0.0086073930659474,    0.0019795577156285 ]    - [   -0.0053212949169347,    0.0155404527304479,   -0.0262671722873706 ]    - [   -0.0135345699227783,   -0.0277632135905567,   -0.0092304772871361 ]    - [    0.0337582275042253,   -0.0049519358233156,   -0.0093469072535154 ]    - 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[   -0.0103126036471078,    0.0026925150689320,    0.0038212375403680 ]  - # 73    - [    0.0108128435464627,   -0.0223008364991739,    0.0055081553705751 ]    - [   -0.0061908587873969,   -0.0202454034504846,   -0.0139109855165537 ]    - [   -0.0070074788199202,   -0.0166025986456583,    0.0098598669185551 ]    - [   -0.0228768385569936,    0.0083312081332888,    0.0039348647035094 ]    - [    0.0066499301366438,    0.0114894840868248,   -0.0032973617011564 ]    - [   -0.0291835850514840,    0.0110230787329275,   -0.0435770449697686 ]    - [   -0.0263154371434614,    0.0067577263685209,   -0.0236112906696507 ]    - [   -0.0056843315940135,    0.0202337380524475,   -0.0057709214136741 ]    - [    0.0159324223049078,    0.0314329782861068,    0.0071837407583722 ]    - [    0.0111491212307892,    0.0062724372789805,   -0.0257032901433048 ]    - [   -0.0074218749905617,   -0.0222450792028725,    0.0087236822041077 ]    - [   -0.0275270845197263,   -0.0084228731002439,   -0.0011535988529424 ]    - 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